Tutorials¶
Python¶
If you are not familiar with Python please read What is Python?.
ASE¶
Most of the tutorials will use the EMT
potential,
but any other Calculator
could be plugged in instead.
- Introduction: Nitrogen on copper
- Manipulating atoms
- Atomization energy
- Finding lattice constants
- Equation of state
- Using the ASE database
- Diffusion of gold atom on Al(100) surface (constraint)
- Self-diffusion on the Al(110) surface (NEB + Dimer method exercise)
- Diffusion of gold atom on Al(100) surface (NEB)
- Image Dependent Pair Potential for improved interpolation of NEB initial guess
- Dissociation tutorial
- Molecular dynamics
- Equilibrating A TIPnP Water Box
- Partly occupied Wannier Functions
- Constrained minima hopping (global optimization)
- Optimization with a Genetic Algorithm
- GA Search for stable FCC alloys
- Determination of convex hull with a genetic algorithm
- Tools for defect calculations
- ASE for QM/MM Simulations
NumPy¶
If your ASE scripts make extensive use of matrices you may want to familiarize yourself with Numeric arrays in Python.
Further reading¶
For more details:
- Look at the documentation for the individual modules.
- Browse the source code online.